MMsINC Database Search


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MMsINC code: MMs01083433

Type: Tautomer
Formula: C₁₇H₁₈N₂

SMILES:

n1(cc(c2c1cccc2)CCN)Cc1ccccc1

InChI:

InChI=1/C17H18N2/c18-11-10-15-13-19(12-14-6-2-1-3-7-14)17-9-5-4-8-16(15)17/h1-9,13H,10-12,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5651 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -3.06308	SlogP: 3.45717	Reactive groups: 0

Topological Properties
Globularity: 0.0961822	Sterimol/B1: 2.1919	Sterimol/B2: 3.55589	Sterimol/B3: 4.95309
Sterimol/B4: 6.82332	Sterimol/L: 14.3127

Surface and Volume Properties
Accessible surface: 502.531	Positive charged surface: 320.858	Negative charged surface: 177.482	Volume: 268.5
Hydrophobic surface: 416.414	Hydrophilic surface: 86.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01083432
CHEMSTAR-ZINC03109439